iterations/neb0_image05_iter65.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 {} {0.214465918243 0.526984324875 0.323789937488} C1 1 1
14 {} {0.267886186551 0.489285729108 0.282519290073} Si1 2 1
14 {} {0.167701486167 0.535248670673 0.243578364555} Si2 3 1
8 {} {0.28069916849 0.519967818255 0.183496012385} O1 4 1
8 {} {0.306740856941 0.512043391881 0.354965488859} O2 5 1
6 {} {0.266263568879 0.396167704568 0.276868358237} C2 6 1
6 {} {0.136270279005 0.45548842565 0.225833230329} C3 7 1
8 {} {0.191736624147 0.562222209678 0.149430505736} O3 8 1
8 {} {0.13213263388 0.595451749802 0.27291592457} O4 9 1
14 {} {0.358181626044 0.539199192094 0.358444963583} Si3 10 1
7 {} {0.391798382676 0.474154809611 0.39736836732} N1 11 1
14 {} {0.443854661974 0.472262567527 0.347191800054} Si4 12 1
14 {} {0.373365980314 0.421132751708 0.483230433411} Si5 13 1
7 {} {0.344777535748 0.459690497624 0.56876711637} N2 14 1
7 {} {0.456847915116 0.556139067131 0.337410276954} N3 15 1
1 {} {0.202994067615 0.498847828003 0.382755068144} H1 16 1
1 {} {0.222708035279 0.577805430677 0.347430927233} H2 17 1
1 {} {0.2559237551 0.542650118758 0.153604892326} H3 18 1
1 {} {0.260766522448 0.372801422581 0.342324894049} H4 19 1
1 {} {0.297839350567 0.376806291075 0.249942665659} H5 20 1
1 {} {0.239470621461 0.379681481373 0.231687241022} H6 21 1
1 {} {0.109747192585 0.462111148252 0.175877875106} H7 22 1
1 {} {0.120597729117 0.438408279284 0.28823880941} H8 23 1
1 {} {0.158193667622 0.415014004395 0.202494163368} H9 24 1
1 {} {0.17282744994 0.585031624673 0.106642586387} H10 25 1
1 {} {0.103870792136 0.581903171647 0.298477876896} H11 26 1
1 {} {0.374297989856 0.559372252819 0.268728840415} H12 27 1
1 {} {0.358822229427 0.597469501114 0.421182190618} H13 28 1
1 {} {0.473599591159 0.430782908365 0.404776770479} H14 29 1
1 {} {0.446280235757 0.443342205628 0.255019741778} H15 30 1
1 {} {0.341958491272 0.370974103972 0.445565535925} H16 31 1
1 {} {0.413377058553 0.388034864296 0.522218700817} H17 32 1
1 {} {0.313153696731 0.476045032982 0.557945730946} H18 33 1
1 {} {0.360463220118 0.490522041471 0.61257934631} H19 34 1
1 {} {0.487956756539 0.566035260121 0.312005083645} H20 35 1
1 {} {0.452057446868 0.583572663421 0.39356676052} H21 36 1
6 {} {0.652211246918 0.641162967864 0.488054227281} C4 37 1
14 {} {0.611737367777 0.576637182992 0.447557073949} Si6 38 1
14 {} {0.64523061969 0.727176370436 0.442046345297} Si7 39 1
8 {} {0.599612579855 0.585703383651 0.340014840155} O5 40 1
8 {} {0.630634616841 0.500859226452 0.465184441961} O6 41 1
6 {} {0.558440239675 0.581633194275 0.510147436833} C5 42 1
6 {} {0.596540114353 0.775885988231 0.487235985567} C6 43 1
8 {} {0.63987355206 0.71526358178 0.332047944856} O7 44 1
8 {} {0.691814901155 0.771275516206 0.455750985355} O8 45 1
14 {} {0.637760741099 0.422283673249 0.437035179013} Si8 46 1
7 {} {0.591464875447 0.371116009742 0.45419204723} N4 47 1
14 {} {0.571559753562 0.321527644099 0.366100607362} Si9 48 1
14 {} {0.566949438995 0.366720320839 0.56115247044} Si10 49 1
7 {} {0.601635954412 0.385389311083 0.646661400894} N5 50 1
7 {} {0.606074981585 0.257948883272 0.327222849831} N6 51 1
1 {} {0.646612820789 0.642507962143 0.560679436265} H22 52 1
1 {} {0.687314560849 0.626512839366 0.477561257304} H23 53 1
1 {} {0.613668963109 0.624267594172 0.311229927504} H24 54 1
1 {} {0.561556284523 0.580968478203 0.583236237996} H25 55 1
1 {} {0.541236473526 0.535298813394 0.488818829242} H26 56 1
1 {} {0.538382856375 0.624576326252 0.48982894637} H27 57 1
1 {} {0.595401287931 0.826362637641 0.457870569741} H28 58 1
1 {} {0.598374263693 0.781998411182 0.560072955072} H29 59 1
1 {} {0.564369193291 0.751939580611 0.472277374415} H30 60 1
1 {} {0.647241064789 0.752066554054 0.292554231284} H31 61 1
1 {} {0.692158465672 0.804096019075 0.503220578114} H32 62 1
1 {} {0.648307956341 0.417198492956 0.33988879992} H33 63 1
1 {} {0.676646226085 0.400795149277 0.491473500793} H34 64 1
1 {} {0.529929969448 0.289534980085 0.399496819269} H35 65 1
1 {} {0.563481095019 0.364512174596 0.286219483135} H36 66 1
1 {} {0.529183548943 0.414978198173 0.568933378404} H37 67 1
1 {} {0.549845558233 0.296742336296 0.572183519401} H38 68 1
1 {} {0.608016311963 0.43476028209 0.663497209114} H39 69 1
1 {} {0.629435136393 0.356495414473 0.661513690466} H40 70 1
1 {} {0.630391571192 0.269013900101 0.283134651193} H41 71 1
1 {} {0.614954456553 0.219442930481 0.366837169417} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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