iterations/neb0_image08_iter72.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_image08
@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 {} {0.217850314484 0.525841001402 0.331958149365} C1 1 1
14 {} {0.271669176815 0.488218832987 0.291205978839} Si1 2 1
14 {} {0.17162920788 0.534872857766 0.251089828262} Si2 3 1
8 {} {0.28502862325 0.523369518506 0.19498841297} O1 4 1
8 {} {0.313730007082 0.50468734774 0.364914929875} O2 5 1
6 {} {0.270287206727 0.39610237369 0.282405897625} C2 6 1
6 {} {0.139830742661 0.45496262308 0.232971491317} C3 7 1
8 {} {0.195923087189 0.560013152585 0.155256235042} O3 8 1
8 {} {0.135447462501 0.595930720977 0.275428290785} O4 9 1
14 {} {0.364943137094 0.542992598244 0.370664450621} Si3 10 1
7 {} {0.401831552843 0.47819773732 0.4135360522} N1 11 1
14 {} {0.459643120866 0.482592278128 0.371421793408} Si4 12 1
14 {} {0.377455754753 0.421149510558 0.495939920209} Si5 13 1
7 {} {0.348235906286 0.46362476942 0.577529598789} N2 14 1
7 {} {0.478133041378 0.567887161528 0.396666708402} N3 15 1
1 {} {0.206105658627 0.497216656709 0.390692127788} H1 16 1
1 {} {0.225596050196 0.577224262579 0.355805847474} H2 17 1
1 {} {0.259608867481 0.542686849761 0.162235311677} H3 18 1
1 {} {0.265636434553 0.373787582179 0.34833676761} H4 19 1
1 {} {0.302235652495 0.378247804919 0.256308616664} H5 20 1
1 {} {0.24418678284 0.378337975363 0.238525362438} H6 21 1
1 {} {0.113249058364 0.460089526521 0.18234189032} H7 22 1
1 {} {0.124618884189 0.436417789241 0.295276927419} H8 23 1
1 {} {0.163148760014 0.415994967003 0.209359755939} H9 24 1
1 {} {0.178295044148 0.583642032638 0.11286459262} H10 25 1
1 {} {0.107766978656 0.58506592235 0.303735458489} H11 26 1
1 {} {0.369025544897 0.556071954783 0.278374460791} H12 27 1
1 {} {0.361742419027 0.595623536394 0.426660904549} H13 28 1
1 {} {0.476090631382 0.410845649379 0.424671101682} H14 29 1
1 {} {0.457698591984 0.483414078093 0.285680439714} H15 30 1
1 {} {0.346536886273 0.371586065746 0.444579920868} H16 31 1
1 {} {0.420467557707 0.387477351245 0.526448901339} H17 32 1
1 {} {0.315935596329 0.473983185437 0.561464348851} H18 33 1
1 {} {0.368559135087 0.488692872915 0.618771542987} H19 34 1
1 {} {0.519048924488 0.56934526146 0.331044197404} H20 35 1
1 {} {0.513640643463 0.540518618822 0.449911179405} H21 36 1
6 {} {0.63170900446 0.653837239461 0.482877430405} C4 37 1
14 {} {0.600734526011 0.576302191614 0.436393349051} Si6 38 1
14 {} {0.633081274351 0.733784419243 0.432498203594} Si7 39 1
8 {} {0.604595379312 0.581501078465 0.316966099132} O5 40 1
8 {} {0.615787077471 0.498554020572 0.448711629522} O6 41 1
6 {} {0.537167050694 0.583860524794 0.4727814915} C5 42 1
6 {} {0.59188436998 0.776608293731 0.481862303063} C6 43 1
8 {} {0.63551059238 0.711382475834 0.32681571634} O7 44 1
8 {} {0.683033518553 0.756068432683 0.453807075077} O8 45 1
14 {} {0.63184130794 0.417027002377 0.429811738915} Si8 46 1
7 {} {0.585151622293 0.368850554034 0.444772633015} N4 47 1
14 {} {0.569427719348 0.323441891651 0.362463110629} Si9 48 1
14 {} {0.562506116343 0.370659075226 0.555752883881} Si10 49 1
7 {} {0.597399239712 0.387817736562 0.64122364955} N5 50 1
7 {} {0.602467602258 0.260268134559 0.322572583829} N6 51 1
1 {} {0.629222901132 0.639194257441 0.556507997334} H22 52 1
1 {} {0.662907786547 0.604352689557 0.449645866895} H23 53 1
1 {} {0.615965901841 0.628820219517 0.301080592154} H24 54 1
1 {} {0.52947521435 0.560696384397 0.541441037991} H25 55 1
1 {} {0.525660148449 0.553475313918 0.417726020885} H26 56 1
1 {} {0.530335986283 0.645334305514 0.468514903887} H27 57 1
1 {} {0.592794080099 0.824840996255 0.451292215823} H28 58 1
1 {} {0.594178855121 0.781076091668 0.554383116238} H29 59 1
1 {} {0.562024811995 0.750023304302 0.465767040991} H30 60 1
1 {} {0.643272688304 0.752976029692 0.293578445192} H31 61 1
1 {} {0.686718878352 0.800550482489 0.494598903213} H32 62 1
1 {} {0.644531166823 0.420039330252 0.331541664695} H33 63 1
1 {} {0.671508456092 0.40258282551 0.483384178427} H34 64 1
1 {} {0.526780604716 0.291821455497 0.393140623391} H35 65 1
1 {} {0.559366574536 0.36586888613 0.278129219733} H36 66 1
1 {} {0.525313493907 0.416342505641 0.555778114318} H37 67 1
1 {} {0.546027874937 0.299491086288 0.564358132932} H38 68 1
1 {} {0.604299952873 0.434648167619 0.656372101107} H39 69 1
1 {} {0.623877247216 0.356468753681 0.65185162891} H40 70 1
1 {} {0.627682132057 0.270022339879 0.278531863207} H41 71 1
1 {} {0.612604244827 0.222002097815 0.363807238773} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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